Computational Modelling and Simulations for Designing of Corrosion Inhibitors
Fundamentals and Realistic Applications
Published on 19. April 2023
564 pages
978-0-323-95162-3 (ISBN)
Description
Computational Modeling and Simulations for Designing of Corrosion Inhibitors: Fundamentals and Realistic Applications offers a collection of major advancements in the field of computational modeling for the design and testing of corrosion inhibition effectiveness of organic corrosion inhibitors. This guide presents the latest developments in molecular modeling of organic compounds using computational software, which has emerged as a powerful approach for theoretical determination of corrosion inhibition potentials of organic compounds. The book covers common techniques involved in theoretical studies of corrosion inhibition potentials, and mechanisms such as density functional theory, molecular dynamics, Monte Carlo simulations, artificial neural networks, and quantitative structure-activity relationship.
- Covers basic, fundamental principles, advantages, parameters, and applications of computational and molecular modeling for designing potential corrosion inhibitors for metals and alloys
- Describes advancements of computational modeling for the design of organic corrosion inhibitors and applications in electrochemical engineering and materials science
- Focuses on the most advanced applications in industry-oriented fields, including current challenges
- Includes websites of interest and information about the latest research
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Dakeshwar Kumar Verma | Chandrabhan Verma | Jeenat Aslam
Computational Modelling and Simulations for Designing of Corrosion Inhibitors
Fundamentals and Realistic Applications
Book
04/2023
Elsevier
€222.50
Shipment within 15-20 days
Content
Part 1. Fundamental and Basics of corrosion mechanism1. Corrosion Inhibition: Current trends and challenges2. Theory of Corrosion and Corrosion Inhibition3. Organic corrosion inhibitors4. Deep understanding of corrosion inhibition mechanism based on first-principle calculations5. Molecular modelling in corrosion inhibition assessments
Part 2. Molecular modelling of corrosion inhibition: Advantages and challenges6. DFT based molecular modelling7. MD based computational modelling8. MC simulation based molecular modelling9. QSAR and Artificial neural network (ANN) based molecular modelling10. MEPTIC and Machine Learning Approaches of corrosion inhibition11. Explicit Modelling of Corrosion Inhibition
Part 3. Basic parameters derived from computational modelling12. Electrochemical principles of corrosion inhibition: fundamental and computational aspects of DFT13. DFT-based chemical reactivity concepts, calculations, and their application to designing green corrosion inhibitors14. Theories and radial distribution function of MD and MC simulations15. Important parameters derived from MC and MD simulations16. Theories, methods and the parameters of QSAR and ANN
Part 4. Theoretical insight in designing green corrosion inhibitors17. Theoretical calculations-based results for plan extract as green corrosion inhibitors18. Aliphatic organic compounds as corrosion inhibitors for ferrous and nonferrous metals19. Nitrogen containing heterocyclic compounds as green corrosion inhibitors20. Oxygen containing heterocyclic compounds as green corrosion inhibitors21. Phosphorus containing molecules as green corrosion inhibitors22. Sulphur containing heterocyclic compounds as green corrosion inhibitors23. Carbohydrates and derivatives as green corrosion inhibitors24. Pharmaceutical drugs as prominent corrosion inhibitors25. Ionic liquids as green corrosion inhibitors26. QSAR and ANN based results for designing corrosion inhibitors
